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Densities Of Polycyclic Hydrocarbons

Author : K.R. Hall
ISBN : 3540651624
Genre : Science
File Size : 54. 46 MB
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Data on the densities of organic compounds are essential for both scientific and industrial applications. Knowledge of densities is important in many areas, including custody transfer of materials, product specification, development of various predictive methods, and for characterizing compounds and estimating their purity. The densities of polycyclic hydrocarbons were collected from the original literature published from 1870 to early 1998 and critically evaluated. The tables contain the original literature data along with their estimated uncertainties, and the evaluated data, in both numerical form and as coefficients to equations with selected statistical information. The volume also contains the CASR Number Index, a Chemical Name Index and a CD-ROM which allows fast full text index search.

Densities Of Polycyclic Hydrocarbons

Author : K.R. Hall
ISBN : 3540651624
Genre : Science
File Size : 81. 36 MB
Format : PDF, ePub
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Data on the densities of organic compounds are essential for both scientific and industrial applications. Knowledge of densities is important in many areas, including custody transfer of materials, product specification, development of various predictive methods, and for characterizing compounds and estimating their purity. The densities of polycyclic hydrocarbons were collected from the original literature published from 1870 to early 1998 and critically evaluated. The tables contain the original literature data along with their estimated uncertainties, and the evaluated data, in both numerical form and as coefficients to equations with selected statistical information. The volume also contains the CASR Number Index, a Chemical Name Index and a CD-ROM which allows fast full text index search.

Volume Properties

Author : Emmerich Wilhelm
ISBN : 9781782627043
Genre : Science
File Size : 45. 95 MB
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Volumetric properties play an important role in research at the interface of physical chemistry and chemical engineering, but keeping up with the latest developments in the field demands a broad view of the literature. Presenting a collection of concise, focused chapters, this book offers a comprehensive guide to the latest developments in the field and a starting point for more detailed research. The chapters are written by acknowledged experts, covering theory, experimental methods, techniques, and results on all types of liquids and vapours. The editors work at the forefront of thermodynamics in mixtures and solutions and have brought together contributions from all areas related to volume properties, offering a synergy of ideas across the field. Graduates, researchers and anyone working in the field of volumes will find this book to be their key reference.

A Matter Of Density

Author : N. Sukumar
ISBN : 9781118431726
Genre : Science
File Size : 58. 27 MB
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The origins and significance of electron density in thechemical, biological, and materials sciences Electron density is one of the fundamental concepts underlyingmodern chemistry and one of the key determinants of molecularstructure and stability. It is also the basic variable of densityfunctional theory, which has made possible, in recent years, theapplication of the mathematical theory of quantum physics tochemical and biological systems. With an equal emphasis on computational and philosophicalquestions, A Matter of Density: Exploring the Electron DensityConcept in the Chemical, Biological, and Materials Sciencesaddresses the foundations, analysis, and applications of thispivotal chemical concept. The first part of the book presents acoherent and logically connected treatment of the theoreticalfoundations of the electron density concept. Discussion includesthe use of probabilities in statistical physics; the origins ofquantum mechanics; the philosophical questions at the heart ofquantum theory, like quantum entanglement; and methods for theexperimental determination of electron density distributions. The remainder of the book deals with applications of theelectron density concept in the chemical, biological, and materialssciences. Contributors offer insights on how a deep understandingof the origins of chemical reactivity can be gleaned from theconcepts of density functional theory. Also discussed are theapplications of electron density in molecular similarity analysisand electron density-derived molecular descriptors, such aselectrostatic potentials and local ionization energies. Thissection concludes with some applications of modern densityfunctional theory to surfaces and interfaces. An essential reference for students as well as quantum andcomputational chemists, physical chemists, and physicists, thisbook offers an unparalleled look at the development of the conceptof electron density from its inception to its role in densityfunctional theory, which led to the 1998 Nobel Prize inChemistry.

Medicinal Chemistry

Author : Thomas Nogrady
ISBN : 9780190282967
Genre : Medical
File Size : 85. 43 MB
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Fully updated and rewritten by a basic scientist who is also a practicing physician, the third edition of this popular textbook remains comprehensive, authoritative and readable. Taking a receptor-based, target-centered approach, it presents the concepts central to the study of drug action in a logical, mechanistic way grounded on molecular and principles. Students of pharmacy, chemistry and pharmacology, as well as researchers interested in a better understanding of drug design, will find this book an invaluable resource. Starting with an overview of basic principles, Medicinal Chemistry examines the properties of drug molecules, the characteristics of drug receptors, and the nature of drug-receptor interactions. Then it systematically examines the various families of receptors involved in human disease and drug design. The first three classes of receptors are related to endogenous molecules: neurotransmitters, hormones and immunomodulators. Next, receptors associated with cellular organelles (mitochondria, cell nucleus), endogenous macromolecules (membrane proteins, cytoplasmic enzymes) and pathogens (viruses, bacteria) are examined. Through this evaluation of receptors, all the main types of human disease and all major categories of drugs are considered. There have been many changes in the third edition, including a new chapter on the immune system. Because of their increasingly prominent role in drug discovery, molecular modeling techniques, high throughput screening, neuropharmacology and genetics/genomics are given much more attention. The chapter on hormonal therapies has been thoroughly updated and re-organized. Emerging enzyme targets in drug design (e.g. kinases, caspases) are discussed, and recent information on voltage-gated and ligand-gated ion channels has been incorporated. The sections on antihypertensive, antiviral, antibacterial, anti-inflammatory, antiarrhythmic, and anticancer drugs, as well as treatments for hyperlipidemia and peptic ulcer, have been substantially expanded. One new feature will enhance the book's appeal to all readers: clinical-molecular interface sections that facilitate understanding of the treatment of human disease at a molecular level.

Heating And Evaporation Of Multi Component Fuel Droplets

Author : Mansour Al Qubeissi
ISBN : 9783955380236
Genre : Technology & Engineering
File Size : 59. 84 MB
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This book documents pioneering mathematical models introduced for the simulation of multi-component droplets heating and evaporation processes which are implementable into commercial CFD codes. These models, described as 'multi-dimensional quasi discrete' (MDQD) and 'discrete-component' models, were applied to automotive fuel droplets in experimentally measured internal combustion engine conditions for biodiesel, diesel, and gasoline fuels. For instance, it is shown that the suggested models lead to accurate predictions of temperatures and evaporation times in typical diesel and gasoline engine conditions. Such models have also reduced CPU time about 85% compared with cases when classical approaches are used.

High Energy Density Fuels For Advanced Propulsion

Author : Ji-Jun Zou
ISBN : 9783527346691
Genre : Technology & Engineering
File Size : 33. 60 MB
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This book comprehensively and systematically demonstrates the theory and practice of designing, synthesizing and improving the performance of fuels. The contents range from polycyoalkane fuels, strained fuels, alky-diamondoid fuels, hypergolic and nanofluid fuels derived from fossil and biomass. All the chapters together clearly describe the important aspects of high-energy-density fuels including molecular design, synthesis route, physiochemical properties, and their application in improving the aerocraft performance. Vivid schematics and illustrations throughout the book enhance the accessibility to the relevant theory and technologies. This book provides the readers with fundamentals on high-energy-density fuels and their potential in advanced aerospace propulsion, and also provides the readers with inspiration for new development of advanced aerospace fuels.

Chemistry Of Energetic Materials

Author : George A. Olah
ISBN : 9780323138079
Genre : Science
File Size : 35. 5 MB
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The study of energetic materials is emerging from one primarily directed toward practical interests to an advanced area of fundamental research, where state-of-the-art methods and theory are used side by side with modern synthetic methods. This timely book integrates the recent experimental, synthetic, and theoretical research of energetic materials. Editors George Olah and David Squire emphasize the importance of structure and mechanism in determining properties and performances. They also explore new spectrometric methods and synthetic approaches in this useful reference. Discusses structural analysis by x-ray crystallography Explains chemical dynamics by photofragmentation translational spectroscopy Covers kinetic analysis by ultrafast absorption and emission spectroscopy Details syntheses of polycyclic caged amines, fuel additives, and polynitro compounds Examines computer-aided design of monopropellants Includes contributions by two Nobel laureates and five members of the National Academy of Sciences

Aromatic Character And Aromaticity

Author :
ISBN :
Genre :
File Size : 35. 42 MB
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Selective Toxicity

Author : Adrien Albert
ISBN : 9781489971302
Genre : Medical
File Size : 45. 86 MB
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Chemical Induction Of Cancer

Author : Joseph C. Arcos
ISBN : 9781483263731
Genre : Health & Fitness
File Size : 46. 1 MB
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Chemical Induction Of Cancer: Structural Bases and Biological Mechanisms Volume IIA deals with the organic and biochemical principles behind cancer. This volume includes Part III of the work, which covers structure-activity relationships of chemical carcinogens, the effect of chemical reactivity, molecular geometry, and metabolism on carcinogenic activity. Under this is Chapter 5, which tackles conjugated aromatic systems. The text is recommended for doctors, organic chemists, and biochemists with an advanced knowledge in biochemistry and organic chemistry and would like to know more the biochemical processes of cancer.

Cyclic Hydrocarbons Advances In Research And Application 2011 Edition

Author :
ISBN : 9781464926570
Genre : Science
File Size : 81. 6 MB
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Cyclic Hydrocarbons: Advances in Research and Application: 2011 Edition is a ScholarlyBrief™ that delivers timely, authoritative, comprehensive, and specialized information about Cyclic Hydrocarbons in a concise format. The editors have built Cyclic Hydrocarbons: Advances in Research and Application: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Cyclic Hydrocarbons in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Cyclic Hydrocarbons: Advances in Research and Application: 2011 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.

Energy Research Abstracts

Author :
ISBN : MSU:31293010869067
Genre : Power resources
File Size : 47. 61 MB
Format : PDF
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Environmental Engineering Dictionary

Author : C. C. Lee
ISBN : 086587848X
Genre : Law
File Size : 66. 46 MB
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Environmental Engineering Dictionary is a comprehensive reference of more than 14,000 technical and regulatory engineering terms that are used in pollution control technologies, monitoring, risk assessment, sampling and analysis, quality control, and environmental engineering and technology. Not only are many newly created terms included in this edition, but the original definitions have also been thoroughly revised to keep pace with the rapid changes in technology. Fuel cell technology terms, special definitions that focus on environmental management systems, and basic environmental calculations have also been added to this edition. Users of this dictionary will find exact and official Environmental Protection Agency definitions for environmental terms that are statute related, regulation related, science related, and engineering related, including terms from the following legal documents: Clean Air Act; Clean Water Act; CERCLA; EPCRA; Federal Facility Compliance Act; Federal Food, Drug, and Cosmetic Act; FIFRA; Hazardous and Solid Waste Amendment; OSHA; Pollution Prevention Act; RCRA; Safe Drinking Water Act; Superfund Amendments and Reauthorization Act; and TSCA. The terms included in this dictionary feature timesaving citations to the definitions' sources, including the Code of Federal Regulations, the Environmental Protection Agency, and the Department of Energy. A list of the reference source documents is also included.

Recent Advances In Density Functional Methods

Author : Delano P Chong
ISBN : 9789814497343
Genre : Science
File Size : 60. 25 MB
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Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Abstracts Of Papers Presented At The Meeting Acs

Author : American Chemical Society. Division of Organic Chemistry
ISBN : UVA:X002605729
Genre : Chemistry, Organic
File Size : 52. 11 MB
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Polycyclic Hydrocarbons

Author : American Chemical Society. Division of Petroleum Chemistry
ISBN : UCSD:31822010278620
Genre : Hydrocarbons
File Size : 61. 87 MB
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The Quantum Theory Of Atoms In Molecules

Author : Chérif F. Matta
ISBN : 9783527307487
Genre : Science
File Size : 52. 70 MB
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This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Advanced Organic Chemistry

Author : Francis A. Carey
ISBN : 9780387448992
Genre : Science
File Size : 29. 81 MB
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The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.

Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile

Author : Sadasivan Shankar
ISBN : 9783030187781
Genre : Technology & Engineering
File Size : 47. 93 MB
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This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

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